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CAS 7251-97-0 2-Cyano-pentanedioic acid diethyl ester molecular structure lightbox
CAS RN: 7251-97-0

2-Cyano-pentanedioic acid diethyl ester

  • Product code: SSC-182004
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 7251-97-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

7251-97-0 / diethyl 2-cyanopentanedioate

Standard CAS: 7251-97-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7251-97-0
Multi CAS
Yes
Molecular Formula
C10H15NO4
Molecular Weight
213.230000
Exact Mass
213.100108
InChI
InChI=1S/C10H15NO4/c1-3-14-9(12)6-5-8(7-11)10(13)15-4-2/h8H,3-6H2,1-2H3
InChIKey
CFYXWCUNWACGLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
51.6
TPSA
76.39

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
1
Consensus LogP
0.98
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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